TUPÃ：分子模拟的电场分析。
TUPÃ: Electric field analyses for molecular simulations.
机构信息
Department of Biochemistry, Virginia Tech, Blacksburg, Virginia, USA.
Center for Drug Discovery, Virginia Tech, Blacksburg, Virginia, USA.
出版信息
J Comput Chem. 2022 Jun 15;43(16):1113-1119. doi: 10.1002/jcc.26873. Epub 2022 Apr 22.
Abstract
We introduce TUPÃ, a Python-based algorithm to calculate and analyze electric fields in molecular simulations. To demonstrate the features in TUPÃ, we present three test cases in which the orientation and magnitude of the electric field exerted by biomolecules help explain biological phenomena or observed kinetics. As part of TUPÃ, we also provide a PyMOL plugin to help researchers visualize how electric fields are organized within the simulation system. The code is freely available and can be obtained at https://mdpoleto.github.io/tupa/.
摘要
我们介绍了 TUPÃ，这是一个基于 Python 的算法，用于计算和分析分子模拟中的电场。为了展示 TUPÃ 的特点，我们提出了三个测试用例，其中生物分子施加的电场的方向和大小有助于解释生物现象或观察到的动力学。作为 TUPÃ 的一部分，我们还提供了一个 PyMOL 插件，以帮助研究人员可视化电场在模拟系统中的组织方式。该代码是免费提供的，可以在 https://mdpoleto.github.io/tupa/ 获取。
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